6-(4-chloro-2-methylbutyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylic acid

C23H33ClO2 — CID 162525677

IUPAC6-(4-chloro-2-methylbutyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC(CCCl)CC1C(C)CC2(c3ccccc3)CC1CC(C)(C(=O)O)C2
InChIInChI=1S/C23H33ClO2/c1-16(9-10-24)11-20-17(2)12-23(19-7-5-4-6-8-19)14-18(20)13-22(3,15-23)21(25)26/h4-8,16-18,20H,9-15H2,1-3H3,(H,25,26)
InChIKeyRJPULZNDKZQVAZ-UHFFFAOYSA-N
MW376.97 g/mol
LogP6.13
Rot. Bonds6

About 6-(4-chloro-2-methylbutyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylic acid

6-(4-chloro-2-methylbutyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 162525677) has the molecular formula C23H33ClO2 and a molecular weight of 376.97 g/mol. Its IUPAC name is 6-(4-chloro-2-methylbutyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-chloro-2-methylbutyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID162525677
Molecular FormulaC23H33ClO2
Molecular Weight376.97 g/mol
Exact Mass376.22
IUPAC Name6-(4-chloro-2-methylbutyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC(CCCl)CC1C(C)CC2(c3ccccc3)CC1CC(C)(C(=O)O)C2
InChIInChI=1S/C23H33ClO2/c1-16(9-10-24)11-20-17(2)12-23(19-7-5-4-6-8-19)14-18(20)13-22(3,15-23)21(25)26/h4-8,16-18,20H,9-15H2,1-3H3,(H,25,26)
InChIKeyRJPULZNDKZQVAZ-UHFFFAOYSA-N
XLogP6.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.97
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-methylbutyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 6-(4-chloro-2-methylbutyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylic acid (CID 162525677) is 6-(4-chloro-2-methylbutyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 6-(4-chloro-2-methylbutyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 6-(4-chloro-2-methylbutyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylic acid is CC(CCCl)CC1C(C)CC2(c3ccccc3)CC1CC(C)(C(=O)O)C2.
What is the InChIKey of 6-(4-chloro-2-methylbutyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is RJPULZNDKZQVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClO2/c1-16(9-10-24)11-20-17(2)12-23(19-7-5-4-6-8-19)14-18(20)13-22(3,15-23)21(25)26/h4-8,16-18,20H,9-15H2,1-3H3,(H,25,26).
What are the key properties of 6-(4-chloro-2-methylbutyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylic acid?
6-(4-chloro-2-methylbutyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 376.97 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-methylbutyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 162525677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).